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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL361812
CHEMBL361812
Compound Name RAMATROBAN
ChEMBL Synonyms BAY-U-3405 | EN-137774 | Ramatroban
Max Phase 0
Trade Names
Molecular Formula C21H21FN2O4S

Additional synonyms for CHEMBL361812 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)CCn1c2CC[C@H](Cc2c3ccccc13)NS(=O)(=O)c4ccc(F)cc4
Standard InChI InChI=1S/C21H21FN2O4S/c22-14-5-8-16(9-6-14)29(27,28)23-15-7- ...
Download InChI
Standard InChI Key LDXDSHIEDAPSSA-OAHLLOKOSA-N

Molecule Features

CHEMBL361812 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

Number of clinical trials registered at clinicaltrials.gov
Number of reviews at The Cochrane Collaboration
Number of entries at British National Formulary

Structural Alerts

There are no structural alerts for CHEMBL361812

Alternate Forms of Compound in ChEMBL


CHEMBL361812

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL361812. A 1uM and 10 uM cut-off have been applied to ChEMBL bioactivity data used to generate the respective models and the yellow coloured rows correspond to genuine predictions, i.e. targets not included in the original training set for this compound.


1uM


ChEMBL_ID Target Name Organism Score
CHEMBL5071 G protein-coupled receptor 44 Homo sapiens 1.000
CHEMBL2069 Thromboxane A2 receptor Homo sapiens 1.000
CHEMBL4427 Prostanoid DP receptor Homo sapiens 1.000
CHEMBL3371 Serotonin 6 (5-HT6) receptor Homo sapiens 0.991
CHEMBL231 Histamine H1 receptor Homo sapiens 0.979
CHEMBL3155 Serotonin 7 (5-HT7) receptor Homo sapiens 0.979
CHEMBL3156 Thromboxane A2 receptor Rattus norvegicus 0.647



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4427 Prostanoid DP receptor Homo sapiens 1.000
CHEMBL5071 G protein-coupled receptor 44 Homo sapiens 1.000
CHEMBL2069 Thromboxane A2 receptor Homo sapiens 1.000
CHEMBL3371 Serotonin 6 (5-HT6) receptor Homo sapiens 0.999
CHEMBL231 Histamine H1 receptor Homo sapiens 0.999
CHEMBL3155 Serotonin 7 (5-HT7) receptor Homo sapiens 0.989
CHEMBL3156 Thromboxane A2 receptor Rattus norvegicus 0.770

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
416.5 416.1206 3.51 6 96.78 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 2 0 6 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.6 - 3.02 .25 3 29 0.64

Compound Cross References

ChemSpider ChemSpider:LDXDSHIEDAPSSA-OAHLLOKOSA-N
PubChem SID: 144206069 SID: 170465980
Wikipedia Ramatroban

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL361812



ACToR 116649-85-5
BindinDB 50161746
eMolecules 6719121
FDA SRS P1ALI72U6C
Guide to Pharmacology 1910 1911
IBM Patent System 1440D1971079A9496E187A4EB05E0076
IBM Patents EP0473024A1 US6362214 US5272161 WO1999033803A1 US5096897 EP0451634A2 EP0471259A1 WO2010008864A2 EP0451634B1 EP0471259B1 US20030050305
MolPort MolPort-005-943-701
Nikkaji J388.276D
PubChem 123879
PubChem: Drugs of the Future 12014153
PubChem: Thomson Pharma 14904588 14806727
SureChEMBL SCHEMBL29030

UniChem REST Service Call: https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/LDXDSHIEDAPSSA-OAHLLOKOSA-N spacer
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